6-chloro-4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile

C20H23ClN4OSi — CID 123191756

IUPAC6-chloro-4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCc1cc(-c2cc(Cl)nc3c2c(C#N)cn3COCC[Si](C)(C)C)ccn1
InChIInChI=1S/C20H23ClN4OSi/c1-14-9-15(5-6-23-14)17-10-18(21)24-20-19(17)16(11-22)12-25(20)13-26-7-8-27(2,3)4/h5-6,9-10,12H,7-8,13H2,1-4H3
InChIKeyHKHYKFBCTYTOJJ-UHFFFAOYSA-N
MW398.97 g/mol
LogP5.24
Rot. Bonds6

About 6-chloro-4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile

6-chloro-4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 123191756) has the molecular formula C20H23ClN4OSi and a molecular weight of 398.97 g/mol. Its IUPAC name is 6-chloro-4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID123191756
Molecular FormulaC20H23ClN4OSi
Molecular Weight398.97 g/mol
Exact Mass398.13
IUPAC Name6-chloro-4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCc1cc(-c2cc(Cl)nc3c2c(C#N)cn3COCC[Si](C)(C)C)ccn1
InChIInChI=1S/C20H23ClN4OSi/c1-14-9-15(5-6-23-14)17-10-18(21)24-20-19(17)16(11-22)12-25(20)13-26-7-8-27(2,3)4/h5-6,9-10,12H,7-8,13H2,1-4H3
InChIKeyHKHYKFBCTYTOJJ-UHFFFAOYSA-N
XLogP5.24
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.97
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 6-chloro-4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 123191756) is 6-chloro-4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 6-chloro-4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 6-chloro-4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile is Cc1cc(-c2cc(Cl)nc3c2c(C#N)cn3COCC[Si](C)(C)C)ccn1.
What is the InChIKey of 6-chloro-4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is HKHYKFBCTYTOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4OSi/c1-14-9-15(5-6-23-14)17-10-18(21)24-20-19(17)16(11-22)12-25(20)13-26-7-8-27(2,3)4/h5-6,9-10,12H,7-8,13H2,1-4H3.
What are the key properties of 6-chloro-4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile?
6-chloro-4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 398.97 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 123191756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).